mirror of
https://github.com/LCPQ/quantum_package
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94f01c0892
* Add config for knl * Add mising readme * Add .gitignore * Add pseudo to qp_convert * Working pseudo * Dressed matrix for pt2 works for one state * now eigenfunction of S^2 * minor modifs in printing * Fixed the perturbation with psi_ref instead of psi_det * Trying do really fo sin free multiple excitations * Beginning to merge MRCC and MRPT * final version of MRPT, at least I hope * Fix 404: Update Zlib Url. * Delete ifort_knl.cfg * Update module_handler.py * Update pot_ao_pseudo_ints.irp.f * Update map_module.f90 * Restaure map_module.f90 * Update configure * Update configure * Update sort.irp.f * Update sort.irp.f * Update selection.irp.f * Update selection.irp.f * Update dressing.irp.f * TApplencourt IRPF90 -> LCPQ * Remove `irpf90.make` in dependency * Update configure * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Missing PROVIDE * Update configure * pouet * density based mrpt2 * debugging FOBOCI * Added SCF_density * New version of FOBOCI * added density.irp.f * minor changes in plugins/FOBOCI/SC2_1h1p.irp.f * added track_orb.irp.f * minor changes * minor modifs in FOBOCI * med * Minor changes * minor changes * strange things in MRPT * minor modifs mend * Fix #185 (Graphviz API / Python 2.6) * beginning to debug dft * fixed the factor 2 in lebedev * DFT integration works for non overlapping densities * DFT begins to work with lda * KS LDA is okay * added core integrals * mend * Beginning logn range integrals * Trying to handle two sets of integrals * beginning to clean erf integrals * Handling of two different mo and ao integrals map
36 lines
822 B
INI
36 lines
822 B
INI
[thresh_scf]
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type: Threshold
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doc: Threshold on the convergence of the Hartree Fock energy
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interface: ezfio,provider,ocaml
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default: 1.e-10
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[n_it_scf_max]
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type: Strictly_positive_int
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doc: Maximum number of SCF iterations
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interface: ezfio,provider,ocaml
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default: 200
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[level_shift]
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type: Positive_float
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doc: Energy shift on the virtual MOs to improve SCF convergence
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interface: ezfio,provider,ocaml
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default: 0.5
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[mo_guess_type]
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type: MO_guess
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doc: Initial MO guess. Can be [ Huckel | HCore ]
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interface: ezfio,provider,ocaml
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default: Huckel
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[energy]
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type: double precision
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doc: Calculated HF energy
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interface: ezfio
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[no_oa_or_av_opt]
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type: logical
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doc: If true, skip the (inactive+core) --> (active) and the (active) --> (virtual) orbital rotations within the SCF procedure
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interface: ezfio,provider,ocaml
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default: False
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